2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C13H18F2N2O2 — CID 136842438

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)F)nc2c1CCCCC2
InChIInChI=1S/C13H18F2N2O2/c14-11(15)8-19-7-6-12-16-10-5-3-1-2-4-9(10)13(18)17-12/h11H,1-8H2,(H,16,17,18)
InChIKeyJYHHXOSPILZKKU-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.86
Rot. Bonds5

About 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 136842438) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID136842438
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)F)nc2c1CCCCC2
InChIInChI=1S/C13H18F2N2O2/c14-11(15)8-19-7-6-12-16-10-5-3-1-2-4-9(10)13(18)17-12/h11H,1-8H2,(H,16,17,18)
InChIKeyJYHHXOSPILZKKU-UHFFFAOYSA-N
XLogP1.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136288762
2-Propyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975227
2-(2,2,2-Trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975224
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136055379
2-(3,3,3-Trifluoropropyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136288771
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842432
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136842433
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136842434
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842439
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136890415
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136890416

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 136842438) is 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(CCOCC(F)F)nc2c1CCCCC2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is JYHHXOSPILZKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c14-11(15)8-19-7-6-12-16-10-5-3-1-2-4-9(10)13(18)17-12/h11H,1-8H2,(H,16,17,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 272.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 136842438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).